Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72444 | Target Info | |||
| Target Name | Bacterial Beta-ketoacyl-ACP synthase III (Bact fabH) | ||||
| Synonyms | KAS III; FabH; EcFabH; Condensing enzyme FabH; Beta-ketoacyl-acyl carrier protein synthase III; Acetoacetyl-acyl carrier protein synthase; Acetoacetyl-ACP synthase; 3-oxoacyl-[acyl-carrier-protein] synthase III | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact fabH | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S-Acetyl-Cysteine | Ligand Info | |||
| Canonical SMILES | CC(=O)SCC(C(=O)O)N | ||||
| InChI | 1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | XCIRMLHOFVDUDP-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 10130120 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1HNH CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III + DEGRADED FORM OF ACETYL-COA | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
YTKIIGTGSY
11 LPEQVRTNAD21 LEKVDTSDEW32 IVTRTGIRER42 HIAAPNETVS52 TGFEAATRAI 63 EAGIEKDQIG74 LIVVATTSAT84 HAFPSAACQI94 QSLGIKGCPA105 FDVAAAAGFT 116 YALSVADQYV126 KSGAVKYALV136 VGSDVLARTC146 DPTDRGTIII156 FGDGAGAAVL 166 AASEEPGIIS176 THLHADGSYG186 ELLTLPNADR196 VNPENSIHLT206 AGNEVFKVAV 217 TELAHIVDET227 LAANNLDRSQ237 LDWLVPHQAN247 LRIISATAKK257 LGSDNVVVTL 269 DRHGNTSAAS279 VPCALDEAVR289 DGRIKPGQLV299 LLEAFGGGFT309 WGSALVRF |
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| PDB ID: 8D1U E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) with an acetylated cysteine and in complex with oxa(dethia)-Coenzyme A | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [2] |
| PDB Sequence |
GMYTKIIGTG
9 SYLPEQVRTN19 ADLEKMVDTS29 DEWIVTRTGI39 RERHIAAPNE49 TVSTMGFEAA 59 TRAIEMAGIE69 KDQIGLIVVA79 TTSATHAFPS89 AACQIQSMLG99 IKGCPAFDVA 109 AAAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Refined structures of beta-ketoacyl-acyl carrier protein synthase III. J Mol Biol. 2001 Mar 16;307(1):341-56. | ||||
| REF 2 | Structures of chloramphenicol acetyltransferase III and Escherichia coli Beta-ketoacylsynthase III co-crystallized with partially hydrolysed acetyl-oxa(dethia)CoA. Acta Crystallogr F Struct Biol Commun. 2023 Mar 1;79(Pt 3):61-69. | ||||
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